(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide

C27H33F3N6O5 — CID 121351602

IUPAC(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C27H33F3N6O5/c1-15-10-20(24(37)32-16(2)27(28,29)30)33-23-22(15)35-9-5-6-17(12-35)36(23)25(38)34-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19/h7-8,10-11,16-17,19H,5-6,9,12-14H2,1-4H3,(H,32,37)(H,31,34,38)/t16?,17-,19?/m0/s1
InChIKeyOCCLXJFHDBDFHV-HFCFLWKCSA-N
MW578.59 g/mol
LogP4.02
Rot. Bonds6

About (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 121351602) has the molecular formula C27H33F3N6O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID121351602
Molecular FormulaC27H33F3N6O5
Molecular Weight578.59 g/mol
Exact Mass578.25
IUPAC Name(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1
InChIInChI=1S/C27H33F3N6O5/c1-15-10-20(24(37)32-16(2)27(28,29)30)33-23-22(15)35-9-5-6-17(12-35)36(23)25(38)34-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19/h7-8,10-11,16-17,19H,5-6,9,12-14H2,1-4H3,(H,32,37)(H,31,34,38)/t16?,17-,19?/m0/s1
InChIKeyOCCLXJFHDBDFHV-HFCFLWKCSA-N
XLogP4.02
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide (CID 121351602) is (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is Cc1cc(C(=O)NC(C)C(F)(F)F)nc2c1N1CCC[C@@H](C1)N2C(=O)Nc1cc(OCC2COC(C)(C)O2)ccn1.
What is the InChIKey of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is OCCLXJFHDBDFHV-HFCFLWKCSA-N. The full InChI is InChI=1S/C27H33F3N6O5/c1-15-10-20(24(37)32-16(2)27(28,29)30)33-23-22(15)35-9-5-6-17(12-35)36(23)25(38)34-21-11-18(7-8-31-21)39-13-19-14-40-26(3,4)41-19/h7-8,10-11,16-17,19H,5-6,9,12-14H2,1-4H3,(H,32,37)(H,31,34,38)/t16?,17-,19?/m0/s1.
What are the key properties of (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide?
(9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 578.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-N-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-pyridinyl]-3-methyl-5-N-(1,1,1-trifluoropropan-2-yl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 121351602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).